1-benzyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea

C22H18N4O2S — CID 126004026

IUPAC1-benzyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea
SMILESS=C(NCc1ccccc1)Nc1ccc2nc3cc4c(cc3nc2c1)OCCO4
InChIInChI=1S/C22H18N4O2S/c29-22(23-13-14-4-2-1-3-5-14)24-15-6-7-16-17(10-15)26-19-12-21-20(11-18(19)25-16)27-8-9-28-21/h1-7,10-12H,8-9,13H2,(H2,23,24,29)
InChIKeyOJHCZNICPHNLMZ-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.04
Rot. Bonds3

About 1-benzyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea

1-benzyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea (PubChem CID 126004026) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 1-benzyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea
PubChem CID126004026
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name1-benzyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea
SMILESS=C(NCc1ccccc1)Nc1ccc2nc3cc4c(cc3nc2c1)OCCO4
InChIInChI=1S/C22H18N4O2S/c29-22(23-13-14-4-2-1-3-5-14)24-15-6-7-16-17(10-15)26-19-12-21-20(11-18(19)25-16)27-8-9-28-21/h1-7,10-12H,8-9,13H2,(H2,23,24,29)
InChIKeyOJHCZNICPHNLMZ-UHFFFAOYSA-N
XLogP4.04
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)-3-(3,4-dimethylphenyl)thiourea
CID 126004663
1-tert-butyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea
CID 126001249
1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 3604933
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
CID 4591472
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757202
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 92534616
1-benzyl-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
CID 87654545
1-(3-acetylphenyl)-3-benzylthiourea
CID 839523
1-benzyl-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]thiourea
CID 18271886
1-[2-(cyclohexen-1-yl)ethyl]-3-phenazin-2-ylthiourea
CID 3929171
1,1-dimethyl-3-phenazin-2-ylthiourea
CID 3959074
N-benzyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]acetamide
CID 9030573

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea?
The IUPAC name of 1-benzyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea (CID 126004026) is 1-benzyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea.
What is the SMILES notation for 1-benzyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea?
The canonical SMILES for 1-benzyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea is S=C(NCc1ccccc1)Nc1ccc2nc3cc4c(cc3nc2c1)OCCO4.
What is the InChIKey of 1-benzyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea?
The InChIKey is OJHCZNICPHNLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c29-22(23-13-14-4-2-1-3-5-14)24-15-6-7-16-17(10-15)26-19-12-21-20(11-18(19)25-16)27-8-9-28-21/h1-7,10-12H,8-9,13H2,(H2,23,24,29).
What are the key properties of 1-benzyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea?
1-benzyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea has a molecular weight of 402.48 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea is sourced from PubChem (CID 126004026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).